{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/86616"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/86616","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"The Investigation of the Binding Affinity of Enterobactin Toward Metal Ions via Density Functional Theory (DFT) Calculations","abstract":"M.S.","abstract_html":"M.S.","abstract_has_math":false,"creators":["Chen, Xiuting; 0000-0001-7676-4515"],"institution":"State University of New York at Buffalo","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Dupuis, Michel","Chemical and Biological Engineering"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2025,"date_issued":"2025-02-21T20:58:51Z","date_published":"2025-02-21T20:58:51Z","updated_at":"2026-07-27T19:05:32Z","subjects":["chemical engineering"],"languages":["eng"],"rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10477/86616","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Dupuis, Michel","Chemical and Biological Engineering"]},{"key":"dc:creator","label":"Author","values":["Chen, Xiuting; 0000-0001-7676-4515"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2025-02-21T20:58:51Z","2020"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemical engineering"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/10477/86616"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["M.S.","Enterobactin (Ent) is a natural product siderophore that can transport iron in bacteria with a very large stability constant of ferric-enterobactin of ~ 1049. In order to understand the ability of Ent to form metal-Ent complexes, we investigated formation equilibria between M-Ent and hexa-aquo M(H2O)6 complexes, with di-valent and tri-valent metal ions such as Fe3+, Fe2+, Cu2+, Co2+ using density function theory (DFT) computation. Equilibria energetics were obtained from the DFT energies of optimized M-Ent complexes in the gas phase and their solvation energies determined with a polarizable continuum model (CPCM) of the aqueous phase gas. We also investigated equilibria between Ent and ethylenediaminetetraacetic acid (EDTA) as the complexing agent. We found good agreement with the well-accepted Irving-Williams scale for metal ion complexation. We also investigated the effect of pH on the protonation states of Ent during complexation. Molecular modeling is a powerful approach to study trends in metal ion complexation.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["The Investigation of the Binding Affinity of Enterobactin Toward Metal Ions via Density Functional Theory (DFT) Calculations"]}]}],"canonical_facts":{"dc:contributor":["Dupuis, Michel","Chemical and Biological Engineering"],"dc:creator":["Chen, Xiuting; 0000-0001-7676-4515"],"dc:date":["2025-02-21T20:58:51Z","2020"],"dc:description":["M.S.","Enterobactin (Ent) is a natural product siderophore that can transport iron in bacteria with a very large stability constant of ferric-enterobactin of ~ 1049. In order to understand the ability of Ent to form metal-Ent complexes, we investigated formation equilibria between M-Ent and hexa-aquo M(H2O)6 complexes, with di-valent and tri-valent metal ions such as Fe3+, Fe2+, Cu2+, Co2+ using density function theory (DFT) computation. Equilibria energetics were obtained from the DFT energies of optimized M-Ent complexes in the gas phase and their solvation energies determined with a polarizable continuum model (CPCM) of the aqueous phase gas. We also investigated equilibria between Ent and ethylenediaminetetraacetic acid (EDTA) as the complexing agent. We found good agreement with the well-accepted Irving-Williams scale for metal ion complexation. We also investigated the effect of pH on the protonation states of Ent during complexation. Molecular modeling is a powerful approach to study trends in metal ion complexation.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/86616"],"dc:language":["eng"],"dc:publisher":["State University of New York at Buffalo"],"dc:rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"dc:subject":["chemical engineering"],"dc:title":["The Investigation of the Binding Affinity of Enterobactin Toward Metal Ions via Density Functional Theory (DFT) Calculations"],"dc:type":["Text","Thesis"]},"updated_at":"2026-07-27T19:05:32Z"}